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Molecule
5,6-Dimethoxy-1-Indanone
CAS: 2107-69-9 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2107-69-9
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
2107-69-9
SMILES
COc1cc2c(cc1OC)C(=O)CC2
InChI Key
IHMQOBPGHZFGLC-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 5,6-Dimethoxy-1-Indanone Synonym
- 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy- Synonym
- 1-Indanone, 5,6-dimethoxy- Synonym
- 2,3-Dihydro-5,6-dimethoxy-1H-inden-1-one Synonym
- 5,6-Dimethoxy-1-indanone Synonym
- NSC 401450 Synonym
- 5,6-Dimethoxy-2,3-dihydro-1H-inden-1-one Synonym
- 2,3-Dihydro-5,6-dimethoxyinden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999994 g/mol | RDKit | |
| 192.214 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=C(OC)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHMQOBPGHZFGLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 5,6-Dimethoxy-1-indanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.8327 | RDKit |
| 1.8 | chempirical lib | |
| Molar Refractivity | 52.197500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
| Boiling Point | 138-139 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
